USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 226 hydrogens (6 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= -1.01 K(o=-1,f=-0.17) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0549 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 5.685 -13.758 5.080 1.00 0.00 N HETATM 2 CA PCA A 1 5.959 -12.645 4.173 1.00 0.00 C HETATM 3 CB PCA A 1 4.651 -12.587 3.364 1.00 0.00 C HETATM 4 CG PCA A 1 3.720 -13.598 3.821 1.00 0.00 C HETATM 5 CD PCA A 1 4.467 -14.330 4.937 1.00 0.00 C HETATM 6 OE PCA A 1 4.013 -15.275 5.582 1.00 0.00 O HETATM 7 C PCA A 1 6.214 -11.336 4.919 1.00 0.00 C HETATM 8 O PCA A 1 5.883 -11.212 6.102 1.00 0.00 O HETATM 0 H2 PCA A 1 5.519 -14.623 4.527 1.00 0.00 H new HETATM 0 HA PCA A 1 6.857 -12.782 3.571 1.00 0.00 H new HETATM 0 HB2 PCA A 1 4.200 -11.599 3.463 1.00 0.00 H new HETATM 0 HB3 PCA A 1 4.866 -12.735 2.306 1.00 0.00 H new HETATM 0 HG2 PCA A 1 2.797 -13.150 4.189 1.00 0.00 H new HETATM 0 HG3 PCA A 1 3.445 -14.278 3.015 1.00 0.00 H new ATOM 15 N ASP A 2 6.804 -10.369 4.212 1.00 0.00 N ATOM 16 CA ASP A 2 7.113 -9.060 4.782 1.00 0.00 C ATOM 17 C ASP A 2 6.252 -7.978 4.131 1.00 0.00 C ATOM 18 O ASP A 2 6.567 -7.472 3.046 1.00 0.00 O ATOM 19 CB ASP A 2 8.607 -8.739 4.624 1.00 0.00 C ATOM 20 CG ASP A 2 9.487 -9.604 5.508 1.00 0.00 C ATOM 21 OD1 ASP A 2 9.756 -9.196 6.658 1.00 0.00 O ATOM 22 OD2 ASP A 2 9.907 -10.687 5.049 1.00 0.00 O ATOM 0 H ASP A 2 7.078 -10.472 3.235 1.00 0.00 H new ATOM 0 HA ASP A 2 6.884 -9.084 5.847 1.00 0.00 H new ATOM 0 HB2 ASP A 2 8.896 -8.878 3.582 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.777 -7.690 4.865 1.00 0.00 H new ATOM 27 N CYS A 3 5.146 -7.651 4.802 1.00 0.00 N ATOM 28 CA CYS A 3 4.205 -6.637 4.328 1.00 0.00 C ATOM 29 C CYS A 3 4.603 -5.229 4.804 1.00 0.00 C ATOM 30 O CYS A 3 5.158 -5.080 5.897 1.00 0.00 O ATOM 31 CB CYS A 3 2.790 -6.968 4.803 1.00 0.00 C ATOM 32 SG CYS A 3 2.630 -7.131 6.610 1.00 0.00 S ATOM 0 H CYS A 3 4.879 -8.081 5.687 1.00 0.00 H new ATOM 0 HA CYS A 3 4.232 -6.643 3.238 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.111 -6.188 4.458 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.470 -7.899 4.335 1.00 0.00 H new ATOM 37 N PRO A 4 4.321 -4.175 3.981 1.00 0.00 N ATOM 38 CA PRO A 4 4.655 -2.768 4.313 1.00 0.00 C ATOM 39 C PRO A 4 3.813 -2.182 5.460 1.00 0.00 C ATOM 40 O PRO A 4 2.813 -2.777 5.873 1.00 0.00 O ATOM 41 CB PRO A 4 4.346 -2.026 3.003 1.00 0.00 C ATOM 42 CG PRO A 4 3.315 -2.855 2.324 1.00 0.00 C ATOM 43 CD PRO A 4 3.674 -4.274 2.648 1.00 0.00 C ATOM 0 HA PRO A 4 5.684 -2.678 4.663 1.00 0.00 H new ATOM 0 HB2 PRO A 4 3.977 -1.019 3.198 1.00 0.00 H new ATOM 0 HB3 PRO A 4 5.239 -1.925 2.387 1.00 0.00 H new ATOM 0 HG2 PRO A 4 2.315 -2.610 2.682 1.00 0.00 H new ATOM 0 HG3 PRO A 4 3.319 -2.684 1.248 1.00 0.00 H new ATOM 0 HD2 PRO A 4 2.792 -4.914 2.677 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.350 -4.696 1.905 1.00 0.00 H new ATOM 51 N GLY A 5 4.240 -1.013 5.955 1.00 0.00 N ATOM 52 CA GLY A 5 3.531 -0.327 7.027 1.00 0.00 C ATOM 53 C GLY A 5 2.907 0.971 6.546 1.00 0.00 C ATOM 54 O GLY A 5 2.676 1.137 5.346 1.00 0.00 O ATOM 0 H GLY A 5 5.074 -0.527 5.626 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.754 -0.979 7.425 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.221 -0.118 7.845 1.00 0.00 H new ATOM 58 N GLU A 6 2.642 1.897 7.481 1.00 0.00 N ATOM 59 CA GLU A 6 2.042 3.199 7.151 1.00 0.00 C ATOM 60 C GLU A 6 3.095 4.162 6.582 1.00 0.00 C ATOM 61 O GLU A 6 4.107 4.445 7.232 1.00 0.00 O ATOM 62 CB GLU A 6 1.372 3.801 8.399 1.00 0.00 C ATOM 63 CG GLU A 6 0.481 5.012 8.120 1.00 0.00 C ATOM 64 CD GLU A 6 -0.152 5.573 9.379 1.00 0.00 C ATOM 65 OE1 GLU A 6 -1.182 5.024 9.823 1.00 0.00 O ATOM 66 OE2 GLU A 6 0.385 6.561 9.923 1.00 0.00 O ATOM 0 H GLU A 6 2.835 1.767 8.474 1.00 0.00 H new ATOM 0 HA GLU A 6 1.283 3.046 6.384 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.773 3.029 8.882 1.00 0.00 H new ATOM 0 HB3 GLU A 6 2.148 4.092 9.107 1.00 0.00 H new ATOM 0 HG2 GLU A 6 1.072 5.790 7.637 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.304 4.727 7.419 1.00 0.00 H new ATOM 73 N GLY A 7 2.835 4.648 5.362 1.00 0.00 N ATOM 74 CA GLY A 7 3.748 5.576 4.701 1.00 0.00 C ATOM 75 C GLY A 7 4.779 4.881 3.825 1.00 0.00 C ATOM 76 O GLY A 7 5.910 5.360 3.697 1.00 0.00 O ATOM 0 H GLY A 7 2.004 4.413 4.819 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.171 6.270 4.090 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.263 6.169 5.457 1.00 0.00 H new ATOM 80 N GLU A 8 4.382 3.753 3.226 1.00 0.00 N ATOM 81 CA GLU A 8 5.264 2.976 2.353 1.00 0.00 C ATOM 82 C GLU A 8 4.559 2.655 1.030 1.00 0.00 C ATOM 83 O GLU A 8 3.339 2.814 0.916 1.00 0.00 O ATOM 84 CB GLU A 8 5.702 1.686 3.062 1.00 0.00 C ATOM 85 CG GLU A 8 7.097 1.213 2.676 1.00 0.00 C ATOM 86 CD GLU A 8 7.504 -0.055 3.400 1.00 0.00 C ATOM 87 OE1 GLU A 8 8.033 0.048 4.527 1.00 0.00 O ATOM 88 OE2 GLU A 8 7.295 -1.151 2.840 1.00 0.00 O ATOM 0 H GLU A 8 3.448 3.357 3.332 1.00 0.00 H new ATOM 0 HA GLU A 8 6.151 3.568 2.130 1.00 0.00 H new ATOM 0 HB2 GLU A 8 5.669 1.846 4.140 1.00 0.00 H new ATOM 0 HB3 GLU A 8 4.985 0.897 2.835 1.00 0.00 H new ATOM 0 HG2 GLU A 8 7.133 1.040 1.600 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.818 2.000 2.897 1.00 0.00 H new ATOM 95 N GLN A 9 5.336 2.192 0.039 1.00 0.00 N ATOM 96 CA GLN A 9 4.804 1.854 -1.286 1.00 0.00 C ATOM 97 C GLN A 9 4.143 0.470 -1.297 1.00 0.00 C ATOM 98 O GLN A 9 4.723 -0.511 -0.823 1.00 0.00 O ATOM 99 CB GLN A 9 5.927 1.914 -2.332 1.00 0.00 C ATOM 100 CG GLN A 9 5.434 2.040 -3.770 1.00 0.00 C ATOM 101 CD GLN A 9 6.567 2.023 -4.777 1.00 0.00 C ATOM 102 OE1 GLN A 9 7.110 3.067 -5.137 1.00 0.00 O ATOM 103 NE2 GLN A 9 6.931 0.831 -5.237 1.00 0.00 N ATOM 0 H GLN A 9 6.341 2.043 0.133 1.00 0.00 H new ATOM 0 HA GLN A 9 4.036 2.587 -1.535 1.00 0.00 H new ATOM 0 HB2 GLN A 9 6.574 2.761 -2.106 1.00 0.00 H new ATOM 0 HB3 GLN A 9 6.537 1.015 -2.246 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.747 1.222 -3.988 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.871 2.967 -3.877 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.453 -0.009 -4.911 1.00 0.00 H new ATOM 0 HE22 GLN A 9 7.688 0.756 -5.916 1.00 0.00 H new ATOM 112 N CYS A 10 2.926 0.423 -1.845 1.00 0.00 N ATOM 113 CA CYS A 10 2.159 -0.815 -1.956 1.00 0.00 C ATOM 114 C CYS A 10 1.776 -1.071 -3.411 1.00 0.00 C ATOM 115 O CYS A 10 1.138 -0.226 -4.046 1.00 0.00 O ATOM 116 CB CYS A 10 0.902 -0.747 -1.082 1.00 0.00 C ATOM 117 SG CYS A 10 -0.037 0.809 -1.249 1.00 0.00 S ATOM 0 H CYS A 10 2.448 1.241 -2.223 1.00 0.00 H new ATOM 0 HA CYS A 10 2.781 -1.639 -1.606 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.249 -1.582 -1.337 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.190 -0.875 -0.039 1.00 0.00 H new ATOM 122 N ASP A 11 2.170 -2.236 -3.931 1.00 0.00 N ATOM 123 CA ASP A 11 1.877 -2.597 -5.323 1.00 0.00 C ATOM 124 C ASP A 11 0.714 -3.587 -5.412 1.00 0.00 C ATOM 125 O ASP A 11 0.425 -4.311 -4.454 1.00 0.00 O ATOM 126 CB ASP A 11 3.131 -3.149 -6.036 1.00 0.00 C ATOM 127 CG ASP A 11 3.820 -4.288 -5.296 1.00 0.00 C ATOM 128 OD1 ASP A 11 3.230 -5.385 -5.214 1.00 0.00 O ATOM 129 OD2 ASP A 11 4.949 -4.077 -4.806 1.00 0.00 O ATOM 0 H ASP A 11 2.691 -2.944 -3.413 1.00 0.00 H new ATOM 0 HA ASP A 11 1.575 -1.685 -5.838 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.847 -3.496 -7.030 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.844 -2.336 -6.174 1.00 0.00 H new ATOM 134 N VAL A 12 0.059 -3.603 -6.579 1.00 0.00 N ATOM 135 CA VAL A 12 -1.090 -4.487 -6.837 1.00 0.00 C ATOM 136 C VAL A 12 -0.652 -5.888 -7.315 1.00 0.00 C ATOM 137 O VAL A 12 -1.469 -6.660 -7.832 1.00 0.00 O ATOM 138 CB VAL A 12 -2.082 -3.857 -7.870 1.00 0.00 C ATOM 139 CG1 VAL A 12 -2.879 -2.731 -7.229 1.00 0.00 C ATOM 140 CG2 VAL A 12 -1.369 -3.347 -9.128 1.00 0.00 C ATOM 0 H VAL A 12 0.307 -3.008 -7.369 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.606 -4.602 -5.884 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.763 -4.650 -8.179 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.563 -2.306 -7.963 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.449 -3.122 -6.386 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.197 -1.957 -6.877 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.101 -2.919 -9.813 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.643 -2.583 -8.850 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.856 -4.175 -9.616 1.00 0.00 H new ATOM 150 N GLU A 13 0.634 -6.211 -7.117 1.00 0.00 N ATOM 151 CA GLU A 13 1.182 -7.504 -7.532 1.00 0.00 C ATOM 152 C GLU A 13 1.266 -8.488 -6.362 1.00 0.00 C ATOM 153 O GLU A 13 0.576 -9.511 -6.369 1.00 0.00 O ATOM 154 CB GLU A 13 2.562 -7.324 -8.183 1.00 0.00 C ATOM 155 CG GLU A 13 2.513 -6.713 -9.577 1.00 0.00 C ATOM 156 CD GLU A 13 3.889 -6.553 -10.192 1.00 0.00 C ATOM 157 OE1 GLU A 13 4.508 -5.488 -9.991 1.00 0.00 O ATOM 158 OE2 GLU A 13 4.347 -7.493 -10.875 1.00 0.00 O ATOM 0 H GLU A 13 1.312 -5.592 -6.672 1.00 0.00 H new ATOM 0 HA GLU A 13 0.498 -7.926 -8.269 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.176 -6.692 -7.541 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.055 -8.294 -8.240 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.901 -7.342 -10.224 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.026 -5.739 -9.526 1.00 0.00 H new ATOM 165 N PHE A 14 2.111 -8.179 -5.358 1.00 0.00 N ATOM 166 CA PHE A 14 2.289 -9.063 -4.195 1.00 0.00 C ATOM 167 C PHE A 14 2.678 -8.295 -2.920 1.00 0.00 C ATOM 168 O PHE A 14 2.877 -8.910 -1.865 1.00 0.00 O ATOM 169 CB PHE A 14 3.360 -10.126 -4.505 1.00 0.00 C ATOM 170 CG PHE A 14 3.123 -11.440 -3.818 1.00 0.00 C ATOM 171 CD1 PHE A 14 2.332 -12.411 -4.409 1.00 0.00 C ATOM 172 CD2 PHE A 14 3.691 -11.702 -2.582 1.00 0.00 C ATOM 173 CE1 PHE A 14 2.111 -13.621 -3.779 1.00 0.00 C ATOM 174 CE2 PHE A 14 3.475 -12.910 -1.946 1.00 0.00 C ATOM 175 CZ PHE A 14 2.684 -13.870 -2.545 1.00 0.00 C ATOM 0 H PHE A 14 2.676 -7.330 -5.331 1.00 0.00 H new ATOM 0 HA PHE A 14 1.327 -9.540 -4.006 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.395 -10.290 -5.582 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.336 -9.742 -4.209 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.883 -12.221 -5.373 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.310 -10.953 -2.110 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.492 -14.371 -4.249 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.924 -13.102 -0.983 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.513 -14.815 -2.050 1.00 0.00 H new ATOM 185 N ASN A 15 2.769 -6.961 -3.004 1.00 0.00 N ATOM 186 CA ASN A 15 3.149 -6.148 -1.846 1.00 0.00 C ATOM 187 C ASN A 15 2.033 -5.150 -1.447 1.00 0.00 C ATOM 188 O ASN A 15 2.144 -3.945 -1.714 1.00 0.00 O ATOM 189 CB ASN A 15 4.474 -5.419 -2.127 1.00 0.00 C ATOM 190 CG ASN A 15 5.239 -5.080 -0.859 1.00 0.00 C ATOM 191 OD1 ASN A 15 6.058 -5.868 -0.386 1.00 0.00 O ATOM 192 ND2 ASN A 15 4.976 -3.902 -0.306 1.00 0.00 N ATOM 0 H ASN A 15 2.586 -6.428 -3.854 1.00 0.00 H new ATOM 0 HA ASN A 15 3.289 -6.816 -0.997 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.098 -6.043 -2.767 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.269 -4.502 -2.679 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.461 -3.619 0.545 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.289 -3.280 -0.733 1.00 0.00 H new ATOM 199 N PRO A 16 0.916 -5.646 -0.829 1.00 0.00 N ATOM 200 CA PRO A 16 -0.189 -4.799 -0.364 1.00 0.00 C ATOM 201 C PRO A 16 -0.023 -4.399 1.111 1.00 0.00 C ATOM 202 O PRO A 16 0.844 -4.938 1.803 1.00 0.00 O ATOM 203 CB PRO A 16 -1.417 -5.711 -0.541 1.00 0.00 C ATOM 204 CG PRO A 16 -0.894 -7.107 -0.772 1.00 0.00 C ATOM 205 CD PRO A 16 0.601 -7.065 -0.576 1.00 0.00 C ATOM 0 HA PRO A 16 -0.254 -3.858 -0.910 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.053 -5.678 0.343 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.025 -5.382 -1.384 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.353 -7.809 -0.076 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.140 -7.448 -1.778 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.887 -7.371 0.430 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.120 -7.726 -1.270 1.00 0.00 H new ATOM 213 N CYS A 17 -0.862 -3.466 1.589 1.00 0.00 N ATOM 214 CA CYS A 17 -0.802 -3.015 2.987 1.00 0.00 C ATOM 215 C CYS A 17 -1.546 -4.000 3.902 1.00 0.00 C ATOM 216 O CYS A 17 -2.748 -4.228 3.731 1.00 0.00 O ATOM 217 CB CYS A 17 -1.402 -1.608 3.133 1.00 0.00 C ATOM 218 SG CYS A 17 -0.842 -0.404 1.879 1.00 0.00 S ATOM 0 H CYS A 17 -1.585 -3.012 1.031 1.00 0.00 H new ATOM 0 HA CYS A 17 0.246 -2.978 3.285 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.488 -1.684 3.084 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.154 -1.223 4.122 1.00 0.00 H new ATOM 223 N CYS A 18 -0.815 -4.586 4.864 1.00 0.00 N ATOM 224 CA CYS A 18 -1.392 -5.561 5.803 1.00 0.00 C ATOM 225 C CYS A 18 -2.069 -4.903 7.030 1.00 0.00 C ATOM 226 O CYS A 18 -3.092 -5.421 7.486 1.00 0.00 O ATOM 227 CB CYS A 18 -0.334 -6.574 6.260 1.00 0.00 C ATOM 228 SG CYS A 18 1.127 -5.850 7.075 1.00 0.00 S ATOM 0 H CYS A 18 0.177 -4.401 5.012 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.176 -6.081 5.253 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.802 -7.280 6.947 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.002 -7.145 5.393 1.00 0.00 H new ATOM 233 N PRO A 19 -1.543 -3.764 7.601 1.00 0.00 N ATOM 234 CA PRO A 19 -2.167 -3.108 8.766 1.00 0.00 C ATOM 235 C PRO A 19 -3.375 -2.231 8.344 1.00 0.00 C ATOM 236 O PRO A 19 -3.690 -2.196 7.153 1.00 0.00 O ATOM 237 CB PRO A 19 -1.020 -2.258 9.359 1.00 0.00 C ATOM 238 CG PRO A 19 0.180 -2.485 8.492 1.00 0.00 C ATOM 239 CD PRO A 19 -0.333 -3.018 7.189 1.00 0.00 C ATOM 0 HA PRO A 19 -2.576 -3.818 9.484 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.290 -1.202 9.376 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.814 -2.551 10.388 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.731 -1.557 8.342 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.867 -3.192 8.957 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.569 -2.217 6.488 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.396 -3.665 6.700 1.00 0.00 H new ATOM 247 N PRO A 20 -4.093 -1.530 9.293 1.00 0.00 N ATOM 248 CA PRO A 20 -5.260 -0.676 8.945 1.00 0.00 C ATOM 249 C PRO A 20 -4.904 0.548 8.070 1.00 0.00 C ATOM 250 O PRO A 20 -5.088 1.705 8.476 1.00 0.00 O ATOM 251 CB PRO A 20 -5.810 -0.236 10.316 1.00 0.00 C ATOM 252 CG PRO A 20 -5.220 -1.179 11.304 1.00 0.00 C ATOM 253 CD PRO A 20 -3.871 -1.537 10.760 1.00 0.00 C ATOM 0 HA PRO A 20 -5.978 -1.225 8.336 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.529 0.793 10.540 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.899 -0.280 10.334 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.136 -0.716 12.287 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.844 -2.065 11.421 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -3.111 -0.815 11.057 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.539 -2.513 11.114 1.00 0.00 H new ATOM 261 N LEU A 21 -4.398 0.269 6.862 1.00 0.00 N ATOM 262 CA LEU A 21 -4.027 1.305 5.894 1.00 0.00 C ATOM 263 C LEU A 21 -4.543 0.939 4.504 1.00 0.00 C ATOM 264 O LEU A 21 -4.808 -0.233 4.217 1.00 0.00 O ATOM 265 CB LEU A 21 -2.494 1.508 5.836 1.00 0.00 C ATOM 266 CG LEU A 21 -1.779 2.055 7.100 1.00 0.00 C ATOM 267 CD1 LEU A 21 -2.520 3.223 7.743 1.00 0.00 C ATOM 268 CD2 LEU A 21 -1.537 0.945 8.111 1.00 0.00 C ATOM 0 H LEU A 21 -4.235 -0.681 6.530 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.484 2.238 6.223 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.040 0.549 5.585 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.279 2.188 5.011 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.816 2.442 6.768 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.972 3.562 8.622 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.600 4.041 7.027 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.518 2.901 8.040 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.035 1.354 8.988 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.491 0.510 8.409 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.912 0.174 7.662 1.00 0.00 H new ATOM 280 N THR A 22 -4.677 1.955 3.651 1.00 0.00 N ATOM 281 CA THR A 22 -5.158 1.775 2.281 1.00 0.00 C ATOM 282 C THR A 22 -4.048 2.088 1.271 1.00 0.00 C ATOM 283 O THR A 22 -3.083 2.782 1.598 1.00 0.00 O ATOM 284 CB THR A 22 -6.422 2.642 2.003 1.00 0.00 C ATOM 285 OG1 THR A 22 -6.842 2.497 0.640 1.00 0.00 O ATOM 286 CG2 THR A 22 -6.194 4.120 2.313 1.00 0.00 C ATOM 0 H THR A 22 -4.456 2.922 3.889 1.00 0.00 H new ATOM 0 HA THR A 22 -5.444 0.730 2.164 1.00 0.00 H new ATOM 0 HB THR A 22 -7.204 2.279 2.670 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.638 3.047 0.483 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.105 4.681 2.102 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.932 4.235 3.365 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.382 4.501 1.693 1.00 0.00 H new ATOM 294 N CYS A 23 -4.202 1.578 0.049 1.00 0.00 N ATOM 295 CA CYS A 23 -3.218 1.795 -1.008 1.00 0.00 C ATOM 296 C CYS A 23 -3.656 2.932 -1.937 1.00 0.00 C ATOM 297 O CYS A 23 -4.564 2.767 -2.762 1.00 0.00 O ATOM 298 CB CYS A 23 -3.007 0.500 -1.795 1.00 0.00 C ATOM 299 SG CYS A 23 -1.419 0.411 -2.685 1.00 0.00 S ATOM 0 H CYS A 23 -5.001 1.010 -0.232 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.272 2.086 -0.551 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.072 -0.343 -1.108 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.819 0.389 -2.514 1.00 0.00 H new ATOM 304 N ILE A 24 -3.011 4.094 -1.776 1.00 0.00 N ATOM 305 CA ILE A 24 -3.308 5.276 -2.586 1.00 0.00 C ATOM 306 C ILE A 24 -2.009 5.844 -3.182 1.00 0.00 C ATOM 307 O ILE A 24 -1.054 6.092 -2.440 1.00 0.00 O ATOM 308 CB ILE A 24 -4.038 6.396 -1.780 1.00 0.00 C ATOM 309 CG1 ILE A 24 -5.201 5.808 -0.960 1.00 0.00 C ATOM 310 CG2 ILE A 24 -4.546 7.498 -2.723 1.00 0.00 C ATOM 311 CD1 ILE A 24 -5.772 6.746 0.092 1.00 0.00 C ATOM 0 H ILE A 24 -2.274 4.238 -1.085 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.982 4.952 -3.379 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.322 6.839 -1.088 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.000 5.520 -1.643 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -4.858 4.898 -0.468 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -5.052 8.269 -2.142 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.703 7.939 -3.255 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.244 7.069 -3.442 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -6.586 6.249 0.620 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.990 7.016 0.802 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -6.150 7.647 -0.391 1.00 0.00 H new ATOM 323 N PRO A 25 -1.954 6.069 -4.530 1.00 0.00 N ATOM 324 CA PRO A 25 -3.072 5.794 -5.469 1.00 0.00 C ATOM 325 C PRO A 25 -3.358 4.292 -5.668 1.00 0.00 C ATOM 326 O PRO A 25 -4.508 3.859 -5.539 1.00 0.00 O ATOM 327 CB PRO A 25 -2.603 6.445 -6.779 1.00 0.00 C ATOM 328 CG PRO A 25 -1.115 6.483 -6.683 1.00 0.00 C ATOM 329 CD PRO A 25 -0.802 6.686 -5.227 1.00 0.00 C ATOM 0 HA PRO A 25 -4.015 6.189 -5.091 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -2.928 5.867 -7.645 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -3.017 7.447 -6.891 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -0.676 5.556 -7.051 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -0.705 7.292 -7.287 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.137 6.208 -4.949 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -0.706 7.744 -4.982 1.00 0.00 H new ATOM 337 N GLY A 26 -2.309 3.511 -5.980 1.00 0.00 N ATOM 338 CA GLY A 26 -2.463 2.073 -6.181 1.00 0.00 C ATOM 339 C GLY A 26 -2.925 1.708 -7.582 1.00 0.00 C ATOM 340 O GLY A 26 -3.668 0.737 -7.757 1.00 0.00 O ATOM 0 H GLY A 26 -1.356 3.855 -6.096 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.511 1.581 -5.980 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.181 1.687 -5.457 1.00 0.00 H new ATOM 344 N ASP A 27 -2.482 2.488 -8.579 1.00 0.00 N ATOM 345 CA ASP A 27 -2.860 2.249 -9.977 1.00 0.00 C ATOM 346 C ASP A 27 -1.667 2.479 -10.933 1.00 0.00 C ATOM 347 O ASP A 27 -1.550 3.559 -11.527 1.00 0.00 O ATOM 348 CB ASP A 27 -4.047 3.145 -10.377 1.00 0.00 C ATOM 349 CG ASP A 27 -5.338 2.749 -9.684 1.00 0.00 C ATOM 350 OD1 ASP A 27 -6.079 1.911 -10.242 1.00 0.00 O ATOM 351 OD2 ASP A 27 -5.608 3.276 -8.585 1.00 0.00 O ATOM 0 H ASP A 27 -1.863 3.287 -8.442 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.162 1.205 -10.064 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.812 4.182 -10.135 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.188 3.094 -11.457 1.00 0.00 H new ATOM 356 N PRO A 28 -0.737 1.481 -11.088 1.00 0.00 N ATOM 357 CA PRO A 28 -0.766 0.172 -10.399 1.00 0.00 C ATOM 358 C PRO A 28 -0.176 0.230 -8.985 1.00 0.00 C ATOM 359 O PRO A 28 -0.632 -0.483 -8.086 1.00 0.00 O ATOM 360 CB PRO A 28 0.108 -0.730 -11.292 1.00 0.00 C ATOM 361 CG PRO A 28 0.602 0.127 -12.419 1.00 0.00 C ATOM 362 CD PRO A 28 0.423 1.557 -11.990 1.00 0.00 C ATOM 0 HA PRO A 28 -1.788 -0.183 -10.270 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.943 -1.143 -10.726 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.468 -1.574 -11.671 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.650 -0.084 -12.634 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.042 -0.075 -13.332 1.00 0.00 H new ATOM 0 HD2 PRO A 28 1.307 1.941 -11.481 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.234 2.214 -12.839 1.00 0.00 H new ATOM 370 N TYR A 29 0.841 1.088 -8.806 1.00 0.00 N ATOM 371 CA TYR A 29 1.519 1.256 -7.516 1.00 0.00 C ATOM 372 C TYR A 29 0.819 2.305 -6.657 1.00 0.00 C ATOM 373 O TYR A 29 0.158 3.212 -7.179 1.00 0.00 O ATOM 374 CB TYR A 29 2.984 1.661 -7.727 1.00 0.00 C ATOM 375 CG TYR A 29 3.815 0.626 -8.460 1.00 0.00 C ATOM 376 CD1 TYR A 29 3.812 0.557 -9.848 1.00 0.00 C ATOM 377 CD2 TYR A 29 4.603 -0.280 -7.761 1.00 0.00 C ATOM 378 CE1 TYR A 29 4.567 -0.386 -10.518 1.00 0.00 C ATOM 379 CE2 TYR A 29 5.362 -1.226 -8.423 1.00 0.00 C ATOM 380 CZ TYR A 29 5.341 -1.276 -9.801 1.00 0.00 C ATOM 381 OH TYR A 29 6.095 -2.216 -10.463 1.00 0.00 O ATOM 0 H TYR A 29 1.213 1.680 -9.548 1.00 0.00 H new ATOM 0 HA TYR A 29 1.480 0.298 -6.997 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.014 2.597 -8.285 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.439 1.855 -6.756 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.209 1.253 -10.413 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.623 -0.244 -6.682 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.552 -0.427 -11.597 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.969 -1.923 -7.864 1.00 0.00 H new ATOM 0 HH TYR A 29 6.582 -2.763 -9.812 1.00 0.00 H new ATOM 391 N GLY A 30 0.966 2.167 -5.338 1.00 0.00 N ATOM 392 CA GLY A 30 0.349 3.100 -4.413 1.00 0.00 C ATOM 393 C GLY A 30 1.120 3.238 -3.115 1.00 0.00 C ATOM 394 O GLY A 30 2.269 2.799 -3.020 1.00 0.00 O ATOM 0 H GLY A 30 1.504 1.422 -4.896 1.00 0.00 H new ATOM 0 HA2 GLY A 30 0.270 4.077 -4.889 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.666 2.769 -4.194 1.00 0.00 H new ATOM 398 N ILE A 31 0.481 3.860 -2.120 1.00 0.00 N ATOM 399 CA ILE A 31 1.085 4.072 -0.798 1.00 0.00 C ATOM 400 C ILE A 31 0.079 3.677 0.291 1.00 0.00 C ATOM 401 O ILE A 31 -1.132 3.724 0.068 1.00 0.00 O ATOM 402 CB ILE A 31 1.526 5.565 -0.583 1.00 0.00 C ATOM 403 CG1 ILE A 31 2.216 6.181 -1.840 1.00 0.00 C ATOM 404 CG2 ILE A 31 2.424 5.720 0.654 1.00 0.00 C ATOM 405 CD1 ILE A 31 3.513 5.511 -2.295 1.00 0.00 C ATOM 0 H ILE A 31 -0.466 4.230 -2.206 1.00 0.00 H new ATOM 0 HA ILE A 31 1.978 3.450 -0.737 1.00 0.00 H new ATOM 0 HB ILE A 31 0.606 6.125 -0.414 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.507 6.153 -2.668 1.00 0.00 H new ATOM 0 HG13 ILE A 31 2.426 7.231 -1.635 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.708 6.766 0.769 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.882 5.392 1.541 1.00 0.00 H new ATOM 0 HG23 ILE A 31 3.320 5.112 0.531 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.899 6.025 -3.175 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.250 5.562 -1.493 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.316 4.468 -2.542 1.00 0.00 H new ATOM 417 N CYS A 32 0.588 3.294 1.468 1.00 0.00 N ATOM 418 CA CYS A 32 -0.265 2.898 2.594 1.00 0.00 C ATOM 419 C CYS A 32 -0.665 4.126 3.424 1.00 0.00 C ATOM 420 O CYS A 32 0.118 4.618 4.249 1.00 0.00 O ATOM 421 CB CYS A 32 0.451 1.863 3.472 1.00 0.00 C ATOM 422 SG CYS A 32 0.909 0.316 2.614 1.00 0.00 S ATOM 0 H CYS A 32 1.588 3.250 1.665 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.172 2.443 2.196 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.354 2.316 3.881 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.192 1.617 4.317 1.00 0.00 H new ATOM 427 N TYR A 33 -1.884 4.630 3.176 1.00 0.00 N ATOM 428 CA TYR A 33 -2.397 5.801 3.884 1.00 0.00 C ATOM 429 C TYR A 33 -3.469 5.413 4.899 1.00 0.00 C ATOM 430 O TYR A 33 -4.123 4.376 4.755 1.00 0.00 O ATOM 431 CB TYR A 33 -2.966 6.806 2.879 1.00 0.00 C ATOM 432 CG TYR A 33 -1.933 7.750 2.291 1.00 0.00 C ATOM 433 CD1 TYR A 33 -1.466 8.840 3.017 1.00 0.00 C ATOM 434 CD2 TYR A 33 -1.434 7.559 1.005 1.00 0.00 C ATOM 435 CE1 TYR A 33 -0.534 9.710 2.483 1.00 0.00 C ATOM 436 CE2 TYR A 33 -0.501 8.424 0.466 1.00 0.00 C ATOM 437 CZ TYR A 33 -0.054 9.498 1.208 1.00 0.00 C ATOM 438 OH TYR A 33 0.874 10.361 0.673 1.00 0.00 O ATOM 0 H TYR A 33 -2.529 4.240 2.489 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.570 6.257 4.428 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.446 6.259 2.067 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -3.742 7.394 3.370 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.838 9.010 4.016 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.782 6.721 0.419 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.183 10.552 3.062 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.123 8.260 -0.532 1.00 0.00 H new ATOM 0 HH TYR A 33 1.108 10.069 -0.233 1.00 0.00 H new ATOM 448 N ILE A 34 -3.641 6.257 5.924 1.00 0.00 N ATOM 449 CA ILE A 34 -4.632 6.019 6.976 1.00 0.00 C ATOM 450 C ILE A 34 -5.971 6.702 6.630 1.00 0.00 C ATOM 451 O ILE A 34 -5.996 7.871 6.234 1.00 0.00 O ATOM 452 CB ILE A 34 -4.091 6.470 8.378 1.00 0.00 C ATOM 453 CG1 ILE A 34 -4.996 5.946 9.514 1.00 0.00 C ATOM 454 CG2 ILE A 34 -3.920 7.996 8.469 1.00 0.00 C ATOM 455 CD1 ILE A 34 -4.267 5.667 10.816 1.00 0.00 C ATOM 0 H ILE A 34 -3.103 7.115 6.046 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.816 4.946 7.035 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.101 6.029 8.497 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.783 6.676 9.701 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.484 5.030 9.181 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.544 8.262 9.457 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.213 8.329 7.709 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.883 8.480 8.305 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.976 5.303 11.559 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.498 4.913 10.648 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.802 6.585 11.177 1.00 0.00 H new ATOM 467 N ILE A 35 -7.064 5.950 6.783 1.00 0.00 N ATOM 468 CA ILE A 35 -8.411 6.456 6.492 1.00 0.00 C ATOM 469 C ILE A 35 -9.361 6.217 7.668 1.00 0.00 C ATOM 470 O ILE A 35 -9.545 5.045 8.055 1.00 0.00 O ATOM 471 CB ILE A 35 -9.011 5.847 5.187 1.00 0.00 C ATOM 472 CG1 ILE A 35 -8.795 4.322 5.093 1.00 0.00 C ATOM 473 CG2 ILE A 35 -8.415 6.533 3.966 1.00 0.00 C ATOM 474 CD1 ILE A 35 -10.012 3.512 5.485 1.00 0.00 C ATOM 475 OXT ILE A 35 -9.910 7.209 8.192 1.00 0.00 O ATOM 0 H ILE A 35 -7.043 4.984 7.108 1.00 0.00 H new ATOM 0 HA ILE A 35 -8.305 7.529 6.335 1.00 0.00 H new ATOM 0 HB ILE A 35 -10.087 6.020 5.218 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.512 4.066 4.072 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.960 4.042 5.735 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.841 6.100 3.061 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.642 7.598 4.000 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.334 6.393 3.961 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -9.786 2.449 5.395 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -10.283 3.739 6.516 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -10.844 3.764 4.827 1.00 0.00 H new TER 487 ILE A 35